5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-3-yloxy)phenyl]methyl]-2-methylpyridine-3-carboxamide

C27H26F2N6O4 — CID 155074093

IUPAC5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-3-yloxy)phenyl]methyl]-2-methylpyridine-3-carboxamide
SMILESCC(=O)Nc1cn2nc(-c3cnc(C)c(C(=O)NCc4cc(F)cc(F)c4OC4CCCOC4)c3)ccc2n1
InChIInChI=1S/C27H26F2N6O4/c1-15-21(9-17(11-30-15)23-5-6-25-33-24(32-16(2)36)13-35(25)34-23)27(37)31-12-18-8-19(28)10-22(29)26(18)39-20-4-3-7-38-14-20/h5-6,8-11,13,20H,3-4,7,12,14H2,1-2H3,(H,31,37)(H,32,36)
InChIKeyXDCFOBCBIZDTJQ-UHFFFAOYSA-N
MW536.54 g/mol
LogP3.82
Rot. Bonds7

About 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-3-yloxy)phenyl]methyl]-2-methylpyridine-3-carboxamide

5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-3-yloxy)phenyl]methyl]-2-methylpyridine-3-carboxamide (PubChem CID 155074093) has the molecular formula C27H26F2N6O4 and a molecular weight of 536.54 g/mol. Its IUPAC name is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-3-yloxy)phenyl]methyl]-2-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-3-yloxy)phenyl]methyl]-2-methylpyridine-3-carboxamide
PubChem CID155074093
Molecular FormulaC27H26F2N6O4
Molecular Weight536.54 g/mol
Exact Mass536.20
IUPAC Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-3-yloxy)phenyl]methyl]-2-methylpyridine-3-carboxamide
SMILESCC(=O)Nc1cn2nc(-c3cnc(C)c(C(=O)NCc4cc(F)cc(F)c4OC4CCCOC4)c3)ccc2n1
InChIInChI=1S/C27H26F2N6O4/c1-15-21(9-17(11-30-15)23-5-6-25-33-24(32-16(2)36)13-35(25)34-23)27(37)31-12-18-8-19(28)10-22(29)26(18)39-20-4-3-7-38-14-20/h5-6,8-11,13,20H,3-4,7,12,14H2,1-2H3,(H,31,37)(H,32,36)
InChIKeyXDCFOBCBIZDTJQ-UHFFFAOYSA-N
XLogP3.82
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.54
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-3-yloxy)phenyl]methyl]-2-methylpyridine-3-carboxamide?
The IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-3-yloxy)phenyl]methyl]-2-methylpyridine-3-carboxamide (CID 155074093) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-3-yloxy)phenyl]methyl]-2-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-3-yloxy)phenyl]methyl]-2-methylpyridine-3-carboxamide?
The canonical SMILES for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-3-yloxy)phenyl]methyl]-2-methylpyridine-3-carboxamide is CC(=O)Nc1cn2nc(-c3cnc(C)c(C(=O)NCc4cc(F)cc(F)c4OC4CCCOC4)c3)ccc2n1.
What is the InChIKey of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-3-yloxy)phenyl]methyl]-2-methylpyridine-3-carboxamide?
The InChIKey is XDCFOBCBIZDTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O4/c1-15-21(9-17(11-30-15)23-5-6-25-33-24(32-16(2)36)13-35(25)34-23)27(37)31-12-18-8-19(28)10-22(29)26(18)39-20-4-3-7-38-14-20/h5-6,8-11,13,20H,3-4,7,12,14H2,1-2H3,(H,31,37)(H,32,36).
What are the key properties of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-3-yloxy)phenyl]methyl]-2-methylpyridine-3-carboxamide?
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-3-yloxy)phenyl]methyl]-2-methylpyridine-3-carboxamide has a molecular weight of 536.54 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-(oxan-3-yloxy)phenyl]methyl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 155074093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).